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Low-Barrier Hydrogen Bonds and Enzymic Catalysis [PDF]
Science, 1994 Formation of a short (less than 2.5 angstroms), very strong, low-barrier hydrogen bond in the transition state, or in an enzyme-intermediate complex, can be an important contribution to enzymic catalysis. Formation of such a bond can supply 10 to 20 kilocalories per mole and thus facilitate difficult reactions such as enolization of ...
Maurice M. Kreevoy, W. Wallace Cleland
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Journal of the American Chemical Society, 2023
Introduction of Brønsted acids into biomimetic nonheme reactions promotes the oxidative ability of metal-oxygen complexes significantly. However, the molecular machinery of the promoted effects is missing. Herein, a comprehensive investigation of styrene
Dongru Sun +6 more
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Introduction of Brønsted acids into biomimetic nonheme reactions promotes the oxidative ability of metal-oxygen complexes significantly. However, the molecular machinery of the promoted effects is missing. Herein, a comprehensive investigation of styrene
Dongru Sun +6 more
semanticscholar +1 more source
Low-barrier hydrogen bonds in proteins
Crystallography Reviews, 2013Hydrogen bonding interactions are one of the most important chemical interactions among materials, especially biological materials, which help confer specificity, which is crucial for their efficient functioning. Recently, low-barrier hydrogen bonds (LBHBs) have been proposed to play a critical role in enzyme catalysis.
R.R. Choudhury +5 more
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Strong, Low-Barrier Hydrogen Bonds May Be Available to Enzymes [PDF]
Biochemistry, 2014 The debate over the possible role of strong, low-barrier hydrogen bonds in stabilizing reaction intermediates at enzyme active sites has taken place in the absence of an awareness of the upper limits to the strengths of low-barrier hydrogen bonds involving amino acid side chains. Hydrogen bonds exhibit their maximal strengths in isolation, i.e., in the
Kit H. Bowen +4 more
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Turning Low Barrier Hydrogen Bonds on and Off
Journal of the Chinese Chemical Society, 2010AbstractThe hydrogen bond in the [HDihH‐Fda]+ ion (HDih: 4,5‐dihydro‐1H‐imidazole, Fda: 1‐fluoro‐N,N‐dimethylmethaneamine) can be an ordinary single well hydrogen bond (HB) or a low barrier hydrogen bond (LBHB) depending on the orientation of the CH2F group in the Fda molecule.
Chin-Hui Yu, Timm Lankau
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Journal of Physical Chemistry B, 2016
We report a combined solid-state (1H, 2H, 13C, 17O) NMR and plane-wave density functional theory (DFT) computational study of the O···H···O low-barrier hydrogen bonds (LBHBs) in two 1,3-diketone compounds: dibenzoylmethane (1) and curcumin (2).
X. Kong +7 more
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We report a combined solid-state (1H, 2H, 13C, 17O) NMR and plane-wave density functional theory (DFT) computational study of the O···H···O low-barrier hydrogen bonds (LBHBs) in two 1,3-diketone compounds: dibenzoylmethane (1) and curcumin (2).
X. Kong +7 more
semanticscholar +1 more source
The strength of a low-barrier hydrogen bond in water
Tetrahedron Letters, 2002Abstract There are large differences between the acidity of the enol of the acyclic diketone, 2,4-pentanedione and those of two cyclic diketones, 1,3-cyclopentanedione and 1,3-cyclohexanedione. Computational studies have demonstrated that these differences are largely due to the strength of the internal low-barrier hydrogen bond (LBHB) in the enol of
Freeman M. Wong +2 more
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Science, 1995
Proteins contain mainly weak, conventional hydrogen bonds; however, a few enzymes have low barrier hydrogen bonds (LBHBs) in transition state analog complexes. Hydrogen bonds display variations in physicochemical properties including length, spectroscopic characteristics, and strength.
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Proteins contain mainly weak, conventional hydrogen bonds; however, a few enzymes have low barrier hydrogen bonds (LBHBs) in transition state analog complexes. Hydrogen bonds display variations in physicochemical properties including length, spectroscopic characteristics, and strength.
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Low-Barrier Hydrogen Bonds and Enzymatic Catalysis
Archives of Biochemistry and Biophysics, 2000Short, strong (low barrier) hydrogen bonds occur when the pK values of the atoms sharing the proton are similar. The overall distance is 2.5 A or less, the deuterium fractionation factor is less than 0.5, the proton NMR chemical shift can approach 20 ppm, and deuterium or tritium substitution causes an up-field change in the chemical shift.
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Absorption Wavelength Along Chromophore Low-Barrier Hydrogen Bonds
SSRN Electronic Journal, 2021In low-barrier hydrogen bonds (H-bonds), the pKa values for the H-bond donor and acceptor moieties are nearly equal, whereas the redox potential values depend on the H+ position. Spectroscopic details of low-barrier H-bonds remain unclear. Here, we report the absorption wavelength along low-barrier H-bonds in protein environments, using a quantum ...
Keisuke Saito +2 more
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